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ENAMINE-ZINC03560442

 MMsINC code: MMs01508676
Type: Neutral
Formula: C21H16ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(OCC(=O)c2ccccc2)=O)cc1
InChI:   InChI=1/C21H16ClNO5S/c22-16-10-12-17(13-11-16)29(26,27)23-19-9-5-4-8-18(19)21(25)28-14-20(24)15-6-2-1-3-7-15/h1-13,23H,14H2

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Potential Energy
Epot(MMFF94)=87.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.88 g/mol  logS: -6.26199  SlogP: 4.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987129  Sterimol/B1: 4.59965  Sterimol/B2: 4.74945  Sterimol/B3: 5.6052
  Sterimol/B4: 6.78784  Sterimol/L: 16.8251 
 
 Surface and Volume Properties
  Accessible surface: 659.205  Positive charged surface: 300.463  Negative charged surface: 358.741  Volume: 366.875
  Hydrophobic surface: 525.863  Hydrophilic surface: 133.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.